Try beta.chemspider
N-Cyclopentyl-2-{[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl}acetamide
c1ccc-2c(c1)CCc3c2nc(nc3C(F)(F)F)SCC(=O)NC4CCCC4
InChI=1S/C20H20F3N3OS/c21-20(22,23)18-15-10-9-12-5-1-4-8-14(12)17(15)25-19(26-18)28-11-16(27)24-13-6-2-3-7-13/h1,4-5,8,13H,2-3,6-7,9-11H2,(H,24,27)
PCUVEXQCCDOJRN-UHFFFAOYSA-N
CSID:2254055, http://www.chemspider.com/Chemical-Structure.2254055.html (accessed 23:39, May 5, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.31 (Adapted Stein & Brown method) Melting Pt (deg C): 231.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-011 (Modified Grain method) Subcooled liquid VP: 2.43E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.01058 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2434 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.348E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -10.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3526 Biowin2 (Non-Linear Model) : 0.0099 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5819 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0538 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2590 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7717 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.24E-007 Pa (2.43E-009 mm Hg) Log Koa (Koawin est ): 15.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26 Octanol/air (Koa) model: 1.21E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.6822 E-12 cm3/molecule-sec Half-Life = 0.452 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.420 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.439E+005 Log Koc: 5.158 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.182 (BCF = 1520) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 5.42E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.181E+009 hours (9.085E+007 days) Half-Life from Model Lake : 2.379E+010 hours (9.911E+008 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000428 10.8 1000 Water 2.84 4.32e+003 1000 Soil 82.1 8.64e+003 1000 Sediment 15.1 3.89e+004 0 Persistence Time: 9.54e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight